3-chloro-N-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 49920
• Molecular Formular: C12H9ClF3N3
• Molecular Mass: 287.6681696
• Monoisotopic Mass: 287.04370964
• SMILES: C(c1cc(c(nc1)NCc1cnccc1)Cl)(F)(F)F
• Canonical SMILES: Clc1cc(cnc1NCc1cccnc1)C(F)(F)F
• InChI: InChI=1S/C12H9ClF3N3/c13-10-4-9(12(14,15)16)7-19-11(10)18-6-8-2-1-3-17-5-8/h1-5,7H,6H2,(H,18,19)
• InChIKey: ZJXJDYDWABUYBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: 3-chloro-N-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: 3-Chloro-N-(3-pyridinylmethyl)-5-(trifluoromethyl)-2-pyridinamine

Database IDs

• MDL Number: MFCD00113680
• PubChem SID: 162054683
• PubChem CID: 2800646

CALCULATED PROPERTIES

• Acid pKa: 17.435133
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7325385
• LogD (pH = 7.4): 2.8104074
• Log P: 2.811503
• Molar Refractivity: 67.6426 cm^3
• Polarizability: 24.199184 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false